Kais, NC State Researchers Team Up With NVIDIA

NC State researchers are developing new computer methods to simulate how materials behave — especially the kinds used in batteries. The team, led by Goodnight Distinguished Chair in Quantum Computing Sabre Kais, is working to combine quantum-inspired algorithms with powerful graphics processors from NVIDIA to run simulations much faster than before.

NC State researchers are developing new computer methods to simulate how materials behave — especially the kinds used in batteries. The team, led by Goodnight Distinguished Chair in Quantum Computing Sabre Kais, is working to combine quantum-inspired algorithms with powerful graphics processors from NVIDIA (using a tool called CUDA-Q) to run simulations much faster than before.

In simple terms, they’re using advanced computing to predict the electronic properties of battery materials like LiCoO₂. This means they can understand and improve battery performance more efficiently. The team’s new approach speeds up the process of “sampling” the behavior of these materials, which is key to accurate simulations.

“By harnessing the power of CUDA-Q to push the boundaries of quantum machine learning simulations, we hope to unlock new insights into complex many-body systems with unprecedented efficiency,” said Kais. 

Their work has already shown promising results with materials like graphene. Now, they’re focused on tackling tougher challenges, like simulating the complex behavior of battery materials, which could eventually lead to better, next-generation energy solutions.

Visit the department’s LinkedIn page to read more about the collaboration.